N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C26H33ClN4 — CID 121453157

IUPACN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C26H33ClN4/c1-5-31(6-2)17-7-16-28-26-23-18-22(27)13-14-24(23)29-25(30-26)15-10-20-8-11-21(12-9-20)19(3)4/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,28,29,30)/b15-10+
InChIKeyFSQXNAHEBFNFAZ-XNTDXEJSSA-N
MW437.03 g/mol
LogP6.72
Rot. Bonds10

About N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453157) has the molecular formula C26H33ClN4 and a molecular weight of 437.03 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453157
Molecular FormulaC26H33ClN4
Molecular Weight437.03 g/mol
Exact Mass436.24
IUPAC NameN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C26H33ClN4/c1-5-31(6-2)17-7-16-28-26-23-18-22(27)13-14-24(23)29-25(30-26)15-10-20-8-11-21(12-9-20)19(3)4/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,28,29,30)/b15-10+
InChIKeyFSQXNAHEBFNFAZ-XNTDXEJSSA-N
XLogP6.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453157) is N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is FSQXNAHEBFNFAZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H33ClN4/c1-5-31(6-2)17-7-16-28-26-23-18-22(27)13-14-24(23)29-25(30-26)15-10-20-8-11-21(12-9-20)19(3)4/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,28,29,30)/b15-10+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 437.03 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).